Materials Data on K2Nd2Ti3O10 by Materials Project

Abstract

K2Nd2Ti3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.14 Å. Nd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.77 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom.